Mrv1909 12141922312D          

 16 17  0  0  0  0            999 V2000
   -1.4014   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4014    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6720   -0.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1144   -0.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    0.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0409   -0.4370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519   -0.4562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8519    0.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884    1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7129   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9942   -1.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986   -0.3387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8057   -1.6062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0733   -0.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8519   -0.5846    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
  8  9  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13754

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OCC2CNC(=O)O2)C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H13NO4/c1-14-9-4-2-3-5-10(9)15-7-8-6-12-11(13)16-8/h2-5,8H,6-7H2,1H3,(H,12,13)

> <INCHI_KEY>
ZMNSRFNUONFLSP-UHFFFAOYSA-N

> <FORMULA>
C11H13NO4

> <MOLECULAR_WEIGHT>
223.228

> <EXACT_MASS>
223.084457903

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0847947973578185e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
22.221618331519075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[(2-methoxyphenoxy)methyl]-1,3-oxazolidin-2-one

> <ALOGPS_LOGP>
0.80

> <JCHEM_LOGP>
1.1872993416666664

> <ALOGPS_LOGS>
-1.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.680935167058985

> <JCHEM_PKA_STRONGEST_BASIC>
-4.605682389181812

> <JCHEM_POLAR_SURFACE_AREA>
56.79

> <JCHEM_REFRACTIVITY>
55.7028

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.93e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13754

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mephenoxalone

> <SYNONYMS>
Mefenoxalona; Mephenoxalone; Mephenoxalonum

> <INTERNATIONAL_BRANDS>
Dorsilon; Lenetran; Placidex; Riself; Transpoise; Valanas; Xerene

$$$$